CdH6N2O
Alexandria ALEXAlex-ID: agm004944516 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1170_spg15
CdN H5NO H3N Cd
2022-07-23 13:59:10.054061
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004944516).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
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# CIF generated by HEAS from Alexandria entry agm004944516
data_agm004944516
_cell_length_a 6.39487
_cell_length_b 6.39487
_cell_length_c 8.47380
_cell_angle_alpha 129.37436
_cell_angle_beta 129.37436
_cell_angle_gamma 71.83175
_cell_volume 204.67569
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd1 Cd 0.21511 0.78489 0.25000 1.00000
Cd2 Cd 0.78489 0.21511 0.75000 1.00000
H1 H 0.76567 0.07214 0.10602 1.00000
H2 H 0.92786 0.23433 0.39398 1.00000
H3 H 0.23433 0.92786 0.89398 1.00000
H4 H 0.07214 0.76567 0.60602 1.00000
H5 H 0.36003 0.30320 0.18541 1.00000
H6 H 0.69680 0.63997 0.31459 1.00000
H7 H 0.63997 0.69680 0.81459 1.00000
H8 H 0.30320 0.36003 0.68541 1.00000
H9 H 0.14198 0.35462 0.24438 1.00000
H10 H 0.64538 0.85802 0.25562 1.00000
H11 H 0.85802 0.64538 0.75562 1.00000
H12 H 0.35462 0.14198 0.74438 1.00000
N1 N 0.35963 0.17134 0.64139 1.00000
N2 N 0.82866 0.64037 0.85861 1.00000
N3 N 0.64037 0.82866 0.35861 1.00000
N4 N 0.17134 0.35963 0.14139 1.00000
O1 O 0.76492 0.23508 0.25000 1.00000
O2 O 0.23508 0.76492 0.75000 1.00000
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